6-[2,5-bis(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

C33H28F7NO2 — CID 163262817

IUPAC6-[2,5-bis(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCCC(c1cc(C(F)(F)F)ccc1C(F)(F)F)=C2c1ccc(C=C2CN(CCCF)C2)cc1
InChIInChI=1S/C33H28F7NO2/c34-13-2-14-41-18-21(19-41)15-20-5-7-22(8-6-20)30-26-11-9-24(31(42)43)16-23(26)3-1-4-27(30)28-17-25(32(35,36)37)10-12-29(28)33(38,39)40/h5-12,15-17H,1-4,13-14,18-19H2,(H,42,43)
InChIKeyNYCOIGHLLKSAJP-UHFFFAOYSA-N
MW603.58 g/mol
LogP8.78
Rot. Bonds7

About 6-[2,5-bis(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

6-[2,5-bis(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 163262817) has the molecular formula C33H28F7NO2 and a molecular weight of 603.58 g/mol. Its IUPAC name is 6-[2,5-bis(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

Compound Name6-[2,5-bis(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
PubChem CID163262817
Molecular FormulaC33H28F7NO2
Molecular Weight603.58 g/mol
Exact Mass603.20
IUPAC Name6-[2,5-bis(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCCC(c1cc(C(F)(F)F)ccc1C(F)(F)F)=C2c1ccc(C=C2CN(CCCF)C2)cc1
InChIInChI=1S/C33H28F7NO2/c34-13-2-14-41-18-21(19-41)15-20-5-7-22(8-6-20)30-26-11-9-24(31(42)43)16-23(26)3-1-4-27(30)28-17-25(32(35,36)37)10-12-29(28)33(38,39)40/h5-12,15-17H,1-4,13-14,18-19H2,(H,42,43)
InChIKeyNYCOIGHLLKSAJP-UHFFFAOYSA-N
XLogP8.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.58
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 6-[2,5-bis(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2,5-bis(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The IUPAC name of 6-[2,5-bis(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 163262817) is 6-[2,5-bis(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.
What is the SMILES notation for 6-[2,5-bis(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The canonical SMILES for 6-[2,5-bis(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is O=C(O)c1ccc2c(c1)CCCC(c1cc(C(F)(F)F)ccc1C(F)(F)F)=C2c1ccc(C=C2CN(CCCF)C2)cc1.
What is the InChIKey of 6-[2,5-bis(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The InChIKey is NYCOIGHLLKSAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F7NO2/c34-13-2-14-41-18-21(19-41)15-20-5-7-22(8-6-20)30-26-11-9-24(31(42)43)16-23(26)3-1-4-27(30)28-17-25(32(35,36)37)10-12-29(28)33(38,39)40/h5-12,15-17H,1-4,13-14,18-19H2,(H,42,43).
What are the key properties of 6-[2,5-bis(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
6-[2,5-bis(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 603.58 g/mol, XLogP of 8.78, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,5-bis(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 163262817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).